N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 742992
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3oc(cc3)CO)CC2)cc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N4O3/c30-16-21-10-9-20(32-21)15-29-13-11-18(12-14-29)25(31)26-19-7-5-17(6-8-19)24-27-22-3-1-2-4-23(22)28-24/h1-10,18,30H,11-16H2,(H,26,31)(H,27,28)
• InChIKey: VRYIJVXYZOCEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.51747
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.25085923
• LogD (pH = 7.4): 2.1740358
• Log P: 2.9459815
• Molar Refractivity: 134.3563 cm^3
• Polarizability: 48.714554 Å^3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.83
• LOG S: -5.3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 6